Alán Aspuru-Guzik

According to our database1, Alán Aspuru-Guzik authored at least 34 papers between 2005 and 2020.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.



In proceedings 
PhD thesis 




Bayesian Variational Optimization for Combinatorial Spaces.
CoRR, 2020

Scientific intuition inspired by machine learning generated hypotheses.
CoRR, 2020

Olympus: a benchmarking framework for noisy optimization and experiment planning.
CoRR, 2020

Experimental demonstration of a quantum generative adversarial network for continuous distributions.
CoRR, 2020

Gryffin: An algorithm for Bayesian optimization for categorical variables informed by physical intuition with applications to chemistry.
CoRR, 2020

Neural Message Passing on High Order Paths.
CoRR, 2020

Graph Deconvolutional Generation.
CoRR, 2020

Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space.
Proceedings of the 8th International Conference on Learning Representations, 2020

Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules.
CoRR, 2019

Generator evaluator-selector net: a modular approach for panoptic segmentation.
CoRR, 2019

An Artificial Spiking Quantum Neuron.
CoRR, 2019

SELFIES: a robust representation of semantically constrained graphs with an example application in chemistry.
CoRR, 2019

ChemOS: Orchestrating autonomous experimentation.
Sci. Robotics, 2018

Quantum chemistry reveals thermodynamic principles of redox biochemistry.
PLoS Comput. Biol., 2018

Potential of quantum computing for drug discovery.
IBM J. Res. Dev., 2018

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models.
CoRR, 2018

Emulation of complex open quantum systems using superconducting qubits.
Quantum Inf. Process., 2017

MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes.
J. Chem. Inf. Model., 2017

Quantum Neuron: an elementary building block for machine learning on quantum computers.
CoRR, 2017

qTorch: The Quantum Tensor Contraction Handler.
CoRR, 2017

Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models.
CoRR, 2017

Variational Quantum Factoring.
Proceedings of the Quantum Technology and Optimization Problems, 2017

Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space.
Proceedings of the 34th International Conference on Machine Learning, 2017

qHiPSTER: The Quantum High Performance Software Testing Environment.
CoRR, 2016

Automatic chemical design using a data-driven continuous representation of molecules.
CoRR, 2016

Faster than Classical Quantum Algorithm for dense Formulas of Exact Satisfiability and Occupation Problems.
CoRR, 2015

Convolutional Networks on Graphs for Learning Molecular Fingerprints.
Proceedings of the Advances in Neural Information Processing Systems 28: Annual Conference on Neural Information Processing Systems 2015, 2015

Bayesian Network Structure Learning Using Quantum Annealing.
CoRR, 2014

Computational complexity of time-dependent density functional theory.
CoRR, 2013

Computational Complexity in Electronic Structure
CoRR, 2012

A study of heuristic guesses for adiabatic quantum computation.
Quantum Inf. Process., 2011

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units.
Comput. Sci. Eng., 2010

Zori 1.0: A parallel quantum Monte Carlo electronic structure package.
J. Comput. Chem., 2005

A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo.
J. Comput. Chem., 2005